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872-85-5 molecular structure
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pyridine-4-carbaldehyde

ChemBase ID: 89462
Molecular Formular: C6H5NO
Molecular Mass: 107.11
Monoisotopic Mass: 107.03711379
SMILES and InChIs

SMILES:
n1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccncc1
InChI:
InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
InChIKey:
BGUWFUQJCDRPTL-UHFFFAOYSA-N

Cite this record

CBID:89462 http://www.chembase.cn/molecule-89462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-4-carbaldehyde
IUPAC Traditional name
4-formylpyridine
Synonyms
Pyridine-4-carboxaldehyde
4-Pyridinecarboxaldehyde
Isonicotinaldehyde
Pyridine-4-carboxaldehyde 97%
4-Pyridinecarboxaldehyde
isonicotinaldehyde
吡啶-4-甲醛
吡啶-4-甲醛
4-吡啶甲醛
CAS Number
872-85-5
EC Number
212-832-3
MDL Number
MFCD00006425
Beilstein Number
105342
PubChem SID
24898732
162076342
24888037
PubChem CID
13389

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.46615183  LogD (pH = 7.4) 0.46805143 
Log P 0.46807572  Molar Refractivity 30.4851 cm3
Polarizability 11.323382 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
clear brown-yellow liquid (clear) expand Show data source
Melting Point
-4°C expand Show data source
-4°C expand Show data source
Boiling Point
198°C expand Show data source
71-73 °C/10 mmHg(lit.) expand Show data source
81-84°C expand Show data source
Flash Point
179.6 °F expand Show data source
75°C expand Show data source
75°C(167°F) expand Show data source
82 °C expand Show data source
Density
1.132 expand Show data source
1.137 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.544 expand Show data source
1.5440 expand Show data source
n20/D 1.544 expand Show data source
n20/D 1.544(lit.) expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Irritant/Keep Cold/Air Sensitive expand Show data source
RTECS
NR9400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/37/38-43 expand Show data source
Safety Statements
24-26-37-60 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H317-H335-H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Impurities
≤1% pyridine-2-carboxaldehyde expand Show data source
Empirical Formula (Hill Notation)
C6H5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P62402 external link
Packaging
25, 100, 500 g in glass bottle
Sigma Aldrich - 82730 external link
Other Notes
For the preparation of pyridine-containing polymers (glass beads) for enzyme immobilisation1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • In the presence of DBU, converts amines to carbonyl compounds, e.g. benzylamines to benzaldehydes: Synthesis, 756 (1982):
  • • The reaction is also useful for the conversion of ɑ-amino acids to ɑ-keto acids.
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PATENTS

PATENTS

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INTERNET

INTERNET

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